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//
// Copyright (C) 2014 Novartis Institutes for BioMedical Research
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#pragma once
#include <vector>
#include <boost/dynamic_bitset.hpp>
#include "FMCS.h"
#include "MatchTable.h"
namespace RDKit {
namespace FMCS {
struct TargetMatch {
bool Empty{true};
size_t MatchedAtomSize{0};
size_t MatchedBondSize{0};
std::vector<unsigned int> TargetAtomIdx;
std::vector<unsigned int> TargetBondIdx;
boost::dynamic_bitset<> VisitedTargetBonds;
boost::dynamic_bitset<> VisitedTargetAtoms; // for checking rings
public:
TargetMatch() {}
TargetMatch(const TargetMatch &src) { *this = src; }
TargetMatch &operator=(const TargetMatch &src) {
Empty = src.Empty;
if (!Empty) {
MatchedAtomSize = src.MatchedAtomSize;
MatchedBondSize = src.MatchedBondSize;
TargetAtomIdx = src.TargetAtomIdx;
TargetBondIdx = src.TargetBondIdx;
VisitedTargetBonds = src.VisitedTargetBonds;
VisitedTargetAtoms = src.VisitedTargetAtoms;
}
return *this;
}
bool empty() const { return Empty; }
void clear() {
Empty = true;
TargetAtomIdx.clear();
TargetBondIdx.clear();
VisitedTargetBonds.clear();
VisitedTargetAtoms.clear();
}
void init(const Seed &seed, const match_V_t &match, const ROMol &query,
const Target &target) {
TargetAtomIdx.clear();
TargetAtomIdx.resize(query.getNumAtoms(), NotSet);
TargetBondIdx.clear();
TargetBondIdx.resize(query.getNumBonds(), NotSet);
VisitedTargetBonds.resize(target.Molecule->getNumBonds());
VisitedTargetAtoms.resize(target.Molecule->getNumAtoms());
VisitedTargetBonds.reset();
VisitedTargetAtoms.reset();
MatchedAtomSize = match.size();
for (const auto &m : match) {
TargetAtomIdx[seed.MoleculeFragment.Atoms.at(m.first)->getIdx()] =
m.second;
VisitedTargetAtoms.set(m.second);
}
MatchedBondSize = 0;
for (const auto bond : seed.MoleculeFragment.Bonds) {
unsigned int i = bond->getBeginAtomIdx();
unsigned int j = bond->getEndAtomIdx();
unsigned int ti = TargetAtomIdx.at(i);
unsigned int tj = TargetAtomIdx.at(j);
const auto tb = target.Molecule->getBondBetweenAtoms(ti, tj);
if (tb) {
++MatchedBondSize;
TargetBondIdx[bond->getIdx()] = tb->getIdx(); // add
VisitedTargetBonds.set(tb->getIdx());
}
}
Empty = false;
}
};
} // namespace FMCS
} // namespace RDKit
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